1-[3-tert-butyl-1-(3,4-dimethylphenyl)pyrazol-5-yl]-3-phenylurea

C22H26N4O — CID 11810578

IUPAC1-[3-tert-butyl-1-(3,4-dimethylphenyl)pyrazol-5-yl]-3-phenylurea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccccc2)cc1C
InChIInChI=1S/C22H26N4O/c1-15-11-12-18(13-16(15)2)26-20(14-19(25-26)22(3,4)5)24-21(27)23-17-9-7-6-8-10-17/h6-14H,1-5H3,(H2,23,24,27)
InChIKeyANZAPACAXUOLFY-UHFFFAOYSA-N
MW362.48 g/mol
LogP5.43
Rot. Bonds3

About 1-[3-tert-butyl-1-(3,4-dimethylphenyl)pyrazol-5-yl]-3-phenylurea

1-[3-tert-butyl-1-(3,4-dimethylphenyl)pyrazol-5-yl]-3-phenylurea (PubChem CID 11810578) has the molecular formula C22H26N4O and a molecular weight of 362.48 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(3,4-dimethylphenyl)pyrazol-5-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(3,4-dimethylphenyl)pyrazol-5-yl]-3-phenylurea
PubChem CID11810578
Molecular FormulaC22H26N4O
Molecular Weight362.48 g/mol
Exact Mass362.21
IUPAC Name1-[3-tert-butyl-1-(3,4-dimethylphenyl)pyrazol-5-yl]-3-phenylurea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccccc2)cc1C
InChIInChI=1S/C22H26N4O/c1-15-11-12-18(13-16(15)2)26-20(14-19(25-26)22(3,4)5)24-21(27)23-17-9-7-6-8-10-17/h6-14H,1-5H3,(H2,23,24,27)
InChIKeyANZAPACAXUOLFY-UHFFFAOYSA-N
XLogP5.43
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.48
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ML297
CID 56642816
6-methyl-2-(3-methyl-5-((4-methylphenyl)amino)-1H-pyrazol-1-yl)-1,4-dihydropyrimidin-4-one
CID 135415440
Pyrazole, 5-amino-3-(p-aminophenyl)-1-phenyl-
CID 202779
3-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-1-phenylurea
CID 736191
3-Methyl-1,4-diphenyl-1H-pyrazol-5-amine
CID 619285
3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-1-naphthalen-1-ylurea
CID 23646852
N-((3Z)-5-Tert-butyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-ylidene)-N'-(4-chlorophenyl)urea
CID 656949
1-(1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl)-3-phenylurea
CID 10915062
1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-naphthalen-1-ylurea
CID 25174101
3-(4-ethylphenyl)-1-phenyl-1H-pyrazol-5-amine
CID 2517678
1-(4-Fluorophenyl)-3-[4-(4-fluorophenyl)-2-methyl-5-(trifluoromethyl)-3-pyrazolyl]urea
CID 2810695
3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-1-phenylurea
CID 10871761

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(3,4-dimethylphenyl)pyrazol-5-yl]-3-phenylurea?
The IUPAC name of 1-[3-tert-butyl-1-(3,4-dimethylphenyl)pyrazol-5-yl]-3-phenylurea (CID 11810578) is 1-[3-tert-butyl-1-(3,4-dimethylphenyl)pyrazol-5-yl]-3-phenylurea.
What is the SMILES notation for 1-[3-tert-butyl-1-(3,4-dimethylphenyl)pyrazol-5-yl]-3-phenylurea?
The canonical SMILES for 1-[3-tert-butyl-1-(3,4-dimethylphenyl)pyrazol-5-yl]-3-phenylurea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccccc2)cc1C.
What is the InChIKey of 1-[3-tert-butyl-1-(3,4-dimethylphenyl)pyrazol-5-yl]-3-phenylurea?
The InChIKey is ANZAPACAXUOLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O/c1-15-11-12-18(13-16(15)2)26-20(14-19(25-26)22(3,4)5)24-21(27)23-17-9-7-6-8-10-17/h6-14H,1-5H3,(H2,23,24,27).
What are the key properties of 1-[3-tert-butyl-1-(3,4-dimethylphenyl)pyrazol-5-yl]-3-phenylurea?
1-[3-tert-butyl-1-(3,4-dimethylphenyl)pyrazol-5-yl]-3-phenylurea has a molecular weight of 362.48 g/mol, XLogP of 5.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(3,4-dimethylphenyl)pyrazol-5-yl]-3-phenylurea is sourced from PubChem (CID 11810578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).